BioLiP

PDB

BioLiP

PDB CCD ID:

3EJ

Number of entries in BioLiP:

Chemical formula:

C22 H17 F N6 O3

InChI:

InChI=1S/C22H17FN6O3/c23-18-3-1-2-15(10-18)12-25-21(30)19-11-17(8-9-24-19)20-26-28-29(27-20)13-14-4-6-16(7-5-14)22(31)32/h1-11H,12-13H2,(H,25,30)(H,31,32)

InChIKey:

VMAHZFWSXKJIIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	Fc1cccc(c1)CNC(=O)c4nccc(c2nn(nn2)Cc3ccc(C(=O)O)cc3)c4
CACTVS 3.352	OC(=O)c1ccc(Cn2nnc(n2)c3ccnc(c3)C(=O)NCc4cccc(F)c4)cc1
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)F)CNC(=O)c2cc(ccn2)c3nnn(n3)Cc4ccc(cc4)C(=O)O

Name:

4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid

ChEMBL:

CHEMBL593034

ZINC:

ZINC000045348763

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).